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Compound Detail

CHEMBL2151613

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COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC/C(=N\OC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2151613
Phase Preclinical
Structure Type MOL
InChI Key VLBXFAUXLYIJMS-RDQMQSICSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

668.9
MW (Da)
7.95
ALogP
8
HBA
1
HBD
120.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H60N2O7
MW 668.92
Aromatic Rings 0
Heavy Atoms 48
NP-Likeness 1.86

Activity Summary

IC50 9 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 4.92 4.92 12030.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.85 4.7833 14120.0 3
SW-1736
CHEMBL614773
 IC50 4.83 4.83 14610.0 1
MCF7
CHEMBL387
 IC50 4.82 4.82 15170.0 1
8505C
CHEMBL1075387
 IC50 4.81 4.81 15470.0 1
A549
CHEMBL392
 IC50 4.8 4.8 15830.0 1
DLD-1
CHEMBL614285
 IC50 4.72 4.72 19100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 12030.0 nM 4.92 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 21959232
NON-PROTEIN TARGET IC50 = 14120.0 nM 4.85 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 21959232
SW-1736 IC50 = 14610.0 nM 4.83 Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay 21959232
MCF7 IC50 = 15170.0 nM 4.82 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 21959232
8505C IC50 = 15470.0 nM 4.81 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 21959232
A549 IC50 = 15830.0 nM 4.8 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 21959232
NON-PROTEIN TARGET IC50 = 16490.0 nM 4.78 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 21959232
DLD-1 IC50 = 19100.0 nM 4.72 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 21959232
NON-PROTEIN TARGET IC50 = 18990.0 nM 4.72 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 21959232

Literature References

PubMed DOI Target Context # Activities
21959232 10.1016/j.ejmech.2011.08.038 NON-PROTEIN TARGET 3
21959232 10.1016/j.ejmech.2011.08.038 A549 3
21959232 10.1016/j.ejmech.2011.08.038 DLD-1 1
21959232 10.1016/j.ejmech.2011.08.038 MCF7 1
21959232 10.1016/j.ejmech.2011.08.038 SW-1736 1
21959232 10.1016/j.ejmech.2011.08.038 8505C 1
21959232 10.1016/j.ejmech.2011.08.038 A2780 1

Data from ChEMBL 36 via Core Engine